Received Day Month Year Revised Day Month Year
نویسنده
چکیده
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondingly group theory classification of the electronic ground state of the CuO6 elongated octahedra cluster, immersed in a background simulating the superconductor. Part of the motivation to do this study is that the origin of the apical deformation of the CuO6 cluster is not due to a pure JT effect, having therefore a non a priori condition to remove the degeneracy of the electronic ground state of the parent regular octahedron. We present a comparative analysis of the symmetry classified electron spectrum with previously reported results using unrestricted Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a non degenerate electronic ground state, not having therefore the necessary condition for a pure JT effect. However, the appearance of a degenerate Eg state near to the highest occupied molecular orbital in the DFT calculation, suggests the possibility for a PJT effect responsible for a local distortion of the oxidized CuO 6 cluster.
منابع مشابه
Discrete Coherent States for N Qubits
Received Day Month Year Revised Day Month Year Discrete coherent states for a system of n qubits are introduced in terms of eigenstates of the finite Fourier transform. The properties of these states are pictured in phase space by resorting to the discrete Wigner function.
متن کاملPolynomial functions are re nable
Received (Day Month Year) Revised (Day Month Year) Communicated by (xxxxxxxxxx) The scope of renable functions in wavelet theory is focused to localized functions. In our paper we like to widen that scope, in particular we show that all polynomial functions are renable. This may yield an interesting notion of convolution of polynomials.
متن کاملWork supported in part by US Department of Energy contract DE-AC02-76SF00515. CP Violation and Mixing in Charm Meson Decays from BABAR
Received Day Month Year Revised Day Month Year Mixing and CP violation in charm meson decays provide a unique probe of possible physics beyond the standard model. In this paper, we give a brief review of the current measurements from the BABAR experiment.
متن کاملAnalysis of Pulse Propagation Through an One-Dimensional Random Medium Using Complex Martingales
Received (Day Month Year) Revised (Day Month Year) We show that the propagation of pulses in an one-dimensional random medium can be characterized using a new complex martingale representation of the transmission coefficient. This representation holds in the frequency domain and in a certain asymptotic limit where diffusion approximations can be used.
متن کاملDiscretization Error Analysis for Tikhonov Regularization
Received (Day Month Year) Revised (Day Month Year) We study the discretization of inverse problems defined by a Carleman operator. In particular we develop a discretization strategy for this class of inverse problems and we give a convergence analysis. Learning from examples as well as the discretization of integral equations can be analysed in our setting.
متن کاملMagneto-spectroscopy of Epitaxial Graphene
Received Day Month Year Revised Day Month Year We present a far infrared investigation of the optical transitions in epitaxial graphene subjected to a perpendicular magnetic field. Cyclotron-resonance-like transitions between adjacent electron Landau levels are observed, as well as interband transitions. The results are discussed in terms of existing theoretical models of Dirac fermions in grap...
متن کامل